(3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one

C31H35FN6O4 — CID 171399990

IUPAC(3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
SMILESCCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)C(c2cccc(O)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C31H35FN6O4/c1-4-34-24(19-8-10-21(32)11-9-19)17-29(40)37-12-13-38(26(18-37)20-6-5-7-22(39)14-20)31-35-25-16-28(42-3)27(41-2)15-23(25)30(33)36-31/h5-11,14-16,24,26,34,39H,4,12-13,17-18H2,1-3H3,(H2,33,35,36)/t24-,26?/m1/s1
InChIKeyJNVKGYQAAZRTBG-RMVMEJTISA-N
MW574.66 g/mol
LogP4.20
Rot. Bonds9

About (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one

(3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (PubChem CID 171399990) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
PubChem CID171399990
Molecular FormulaC31H35FN6O4
Molecular Weight574.66 g/mol
Exact Mass574.27
IUPAC Name(3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
SMILESCCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)C(c2cccc(O)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C31H35FN6O4/c1-4-34-24(19-8-10-21(32)11-9-19)17-29(40)37-12-13-38(26(18-37)20-6-5-7-22(39)14-20)31-35-25-16-28(42-3)27(41-2)15-23(25)30(33)36-31/h5-11,14-16,24,26,34,39H,4,12-13,17-18H2,1-3H3,(H2,33,35,36)/t24-,26?/m1/s1
InChIKeyJNVKGYQAAZRTBG-RMVMEJTISA-N
XLogP4.20
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (CID 171399990) is (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)C(c2cccc(O)c2)C1)c1ccc(F)cc1.
What is the InChIKey of (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
The InChIKey is JNVKGYQAAZRTBG-RMVMEJTISA-N. The full InChI is InChI=1S/C31H35FN6O4/c1-4-34-24(19-8-10-21(32)11-9-19)17-29(40)37-12-13-38(26(18-37)20-6-5-7-22(39)14-20)31-35-25-16-28(42-3)27(41-2)15-23(25)30(33)36-31/h5-11,14-16,24,26,34,39H,4,12-13,17-18H2,1-3H3,(H2,33,35,36)/t24-,26?/m1/s1.
What are the key properties of (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?
(3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 574.66 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(3-hydroxyphenyl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 171399990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).